PubChemLite - Schembl1754252 (C26H24Cl2N4O)

Structural Information

Molecular Formula

SMILES

CC1(CCCCC1)NC(=O)C2=C3N=CC(=C(N3N=C2)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C26H24Cl2N4O/c1-26(13-5-2-6-14-26)31-25(33)21-16-30-32-23(17-9-11-18(27)12-10-17)20(15-29-24(21)32)19-7-3-4-8-22(19)28/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3,(H,31,33)

InChIKey

UVMYGLSWIQQBTO-UHFFFAOYSA-N

Compound name

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.14000	213.7
[M+Na]+	501.12194	222.2
[M-H]-	477.12544	222.1
[M+NH4]+	496.16654	222.4
[M+K]+	517.09588	212.8
[M+H-H2O]+	461.12998	200.6
[M+HCOO]-	523.13092	220.5
[M+CH3COO]-	537.14657	220.8
[M+Na-2H]-	499.10739	213.4
[M]+	478.13217	215.2
[M]-	478.13327	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14000

213.7

[M+Na]+

501.12194

222.2

[M-H]-

477.12544

222.1

[M+NH4]+

496.16654

222.4

[M+K]+

517.09588

212.8

[M+H-H2O]+

461.12998

200.6

[M+HCOO]-

523.13092

220.5

[M+CH3COO]-

537.14657

220.8

[M+Na-2H]-

499.10739

213.4

[M]+

478.13217

215.2

[M]-

478.13327

215.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1754252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe